cycloheptatriene-maleic anhydride adduct | 944-41-2

• 物质功能分类: 医药中间体 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: cycloheptatriene-maleic anhydride adduct
• 英文别名: (3aα,4β,4aα,5aα,6β,6aα)-4,4a,5,5a,6,6a-hexahydro-4,6-etheno-1H-cycloprop[f]isobenzofuran-1,3(3aH)-dione；tricyclo<3.2.2.0^2,4>non-8-ene-6,7-dicarboxylic anhydride；4,4a,5,5a,6,6a-hexahydro-4,6-etheno-1H-cycloprop[f]isobenzofuran-1,3(3aH)-dione；(3aR,4R,4aR,5aS,6S,6aS)-4,4a,5,5a,6,6a-hexahydro-1H-4,6-ethenocycloprop[f]isobenzofuran-1,3(3aH)-dione；(3aβ,4β,4aβ,5aβ,6β,6aβ)-4,4a,5,5a,6,6a-hexahydro-4,6-etheno-1H-cycloprop[f]isobenzofuran-1,3(3αH)-dione；(1rC⁸,2tH,4tH)-tricyclo[3.2.2.0^2,4]non-8-ene-6c,7c-dicarboxylic acid-anhydride；(1rC⁸,2tH,4tH)-Tricyclo[3.2.2.0^2,4]non-8-en-6c,7c-dicarbonsaeure-anhydrid；(3aR,4R,4aR,5aS,6S,6aS)-4,4a,5,5a,6,6a-hexahydro-1H-4,6-ethenocycloprop[f]isobenzofuran-1,3(3αH)-dione；(3aR,4R,4aR,5aS,6S,6aS)-4,4a,5,5a,6,6a-hexahydro-1H-4,6-ethenocyclopropa[f]isobenzofuran-1,3(3aH)-dione；endo-tricyclo[3.2.2.0(2,4)]non-8-ene-6,7-dicarboxylic anhydride；3,6-Cyclopropylene-Delta4-tetrahydrophthalic Anhydride；(1S,2S,6R,7R,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• CAS: 944-41-2
• 化学式: C₁₁H₁₀O₃
• 分子量: 190.199
• InChiKey: QMLYJZNAGFCCGP-OVNJMVFWSA-N

物化性质

• 熔点：
  94-96 °C
• 沸点：
  364.3±42.0 °C(Predicted)
• 密度：
  1.427±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于二氯甲烷；乙酸乙酯

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  cycloheptatriene-maleic anhydride adduct 生成 三环(3.2.2.02,4)壬-6,8-二烯
  参考文献：
  名称：

  Application of electron spin resonance spectroscopy to problems of structure and conformation. XXIX. Aliphatic semidiones. XXIX. Cycloheptane-1,2-semidione

  摘要：

  DOI：

  10.1021/ja00840a048
• 作为产物：
  描述：

  1,3-环庚二烯 在 氯仿 、 溴 、 xylene 作用下， 生成 cycloheptatriene-maleic anhydride adduct
  参考文献：
  名称：

  The Preparation of Cyclic Ketones by Ring Enlargement

  摘要：

  DOI：

  10.1021/ja01874a021

文献信息

• [EN] METHODS OF PREPARING TECOVIRIMAT<br/>[FR] PROCÉDÉ DE PRÉPARATION DE TECOVIRIMAT
  申请人：SIGA TECHNOLOGIES INC

  公开号：WO2014028545A1

  公开（公告）日：2014-02-20

  Disclosed are methods for the preparation of Tecovirimat for the treatment or prophylaxis of viral infections and diseases associated therewith, particularly those viral infections and associated diseases caused by the orthopoxvirus.

  公开了用于制备Tecovirimat以治疗或预防病毒感染及相关疾病的方法，尤其是由正痘病毒引起的病毒感染和相关疾病。
• Structure based approach to the design of bicyclic-1H-isoindole-1,3(2H)-dione based androgen receptor antagonists
  作者：Mark E. Salvati、Aaron Balog、Weifang Shan、Donna D. Wei、Dacia Pickering、Ricardo M. Attar、Jieping Geng、Cheryl A. Rizzo、Marco M. Gottardis、Roberto Weinmann、Stanley R. Krystek、John Sack、Yongmi An、Kevin Kish

  DOI：10.1016/j.bmcl.2004.10.085

  日期：2005.1

  compounds were identified as potent antagonists of the androgen receptor (AR). Co-crystallization of members of this family of inhibitors was successfully accomplished with the T877A AR LBD. A working model of how this class of compounds functions to antagonize the AR was created. Based on this model, it was proposed that expanding the bicyclic portion of the molecule should result in analogs which function

  一系列新的基于异吲哚二酮的化合物被确定为雄激素受体（AR）的有效拮抗剂。使用T877A AR LBD成功实现了该抑制剂家族成员的共结晶。建立了这类化合物如何拮抗AR的工作模型。基于该模型，提出了扩展分子的双环部分应产生类似物，该类似物起着对抗各种AR同工型的有效拮抗剂的作用。与模型预测的相反，新序列周围的SAR由分子的苯胺部分而不是双环部分决定。
• Polymorphic Forms of ST-246 and Methods of Preparation
  申请人：Tyavanagimatt Shanthakumar R.

  公开号：US20110236434A1

  公开（公告）日：2011-09-29

  Polymorph forms of 4-trifluoromethyl-N-(3,3 a ,4,4 a ,5,5 a ,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop[f]isoindol-2(1H)-yl)-benzamide are disclosed as well as their methods of synthesis and pharmaceutical compositions.

  本发明公开了4-三氟甲基-N-(3,3a,4,4a,5,5a,6,6a-八氢-1,3-二氧杂环丙基[f]异吲哚-2(1H)-基)-苯甲酰胺的多态形式，以及它们的合成方法和制备的药物组合物。
• Escape from adamantane: Scaffold optimization of novel P2X7 antagonists featuring complex polycycles
  作者：Marta Barniol-Xicota、Seung-Hwa Kwak、So-Deok Lee、Emily Caseley、Elena Valverde、Lin-Hua Jiang、Yong-Chul Kim、Santiago Vázquez

  DOI：10.1016/j.bmcl.2017.01.039

  日期：2017.2

  The adamantane scaffold, despite being widely used in medicinal chemistry, is not devoid of problems. In recent years we have developed new polycyclic scaffolds as surrogates of the adamantane group with encouraging results in multiple targets. As an adamantane scaffold is a common structural feature in several P2X7 receptor antagonists, herein we report the synthesis and pharmacological evaluation

  尽管金刚烷支架被广泛地用于药物化学中，但是其仍然没有问题。近年来，我们开发了新的多环支架作为金刚烷类的替代物，在多个靶标中均获得了令人鼓舞的结果。由于金刚烷支架是几种P2X7受体拮抗剂的共同结构特征，因此我们在此报告了金刚烷的多种替代选择的合成和药理学评估，这些替代选择均保持了良好的活性。分子建模研究支持化合物与中央孔附近的位点结合，而不是与ATP结合位点结合，从而阐明了新型P2X7拮抗剂的结构要求。
• [EN] COMPOUNDS, COMPOSITIONS AND METHODS FOR TREATMENT AND PREVENTION OF ORTHOPOXVIRUS INFECTIONS AND ASSOCIATED DISEASES<br/>[FR] COMPOSES, COMPOSITIONS ET PROCEDES PERMETTANT DE TRAITER ET DE PREVENIR DES INFECTIONS A ORTHOPOXVIRUS ET DES MALADIES ASSOCIEES
  申请人：VIROPHARMA INC

  公开号：WO2004112718A2

  公开（公告）日：2004-12-29

  Methods of using di, tri, and tetracyclic acylhydrazide derivatives and analogs, as well as pharmaceutical compositions containing the same, for the treatment or prophylaxis of viral infections and diseases associated therewith, particularly those viral infections and associated diseases cased by the orthopoxvirus.

  使用二、三、四环酰肼衍生物及类似物的方法，以及含有其的药物组合物，用于治疗或预防病毒感染及其相关疾病，特别是由正痘病毒引起的病毒感染和相关疾病。